N-[4-[6-(3-ethyl-4-methylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]butyl]cyclopropanecarboxamide

C21H28N4O3 — CID 11610693

IUPACN-[4-[6-(3-ethyl-4-methylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]butyl]cyclopropanecarboxamide
SMILESCCc1cc(Nc2cc(=O)n(CCCCNC(=O)C3CC3)c(=O)[nH]2)ccc1C
InChIInChI=1S/C21H28N4O3/c1-3-15-12-17(9-6-14(15)2)23-18-13-19(26)25(21(28)24-18)11-5-4-10-22-20(27)16-7-8-16/h6,9,12-13,16,23H,3-5,7-8,10-11H2,1-2H3,(H,22,27)(H,24,28)
InChIKeyRTHLMFBQWDEGPL-UHFFFAOYSA-N
MW384.48 g/mol
LogP2.46
Rot. Bonds9

About N-[4-[6-(3-ethyl-4-methylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]butyl]cyclopropanecarboxamide

N-[4-[6-(3-ethyl-4-methylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]butyl]cyclopropanecarboxamide (PubChem CID 11610693) has the molecular formula C21H28N4O3 and a molecular weight of 384.48 g/mol. Its IUPAC name is N-[4-[6-(3-ethyl-4-methylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]butyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[4-[6-(3-ethyl-4-methylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]butyl]cyclopropanecarboxamide
PubChem CID11610693
Molecular FormulaC21H28N4O3
Molecular Weight384.48 g/mol
Exact Mass384.22
IUPAC NameN-[4-[6-(3-ethyl-4-methylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]butyl]cyclopropanecarboxamide
SMILESCCc1cc(Nc2cc(=O)n(CCCCNC(=O)C3CC3)c(=O)[nH]2)ccc1C
InChIInChI=1S/C21H28N4O3/c1-3-15-12-17(9-6-14(15)2)23-18-13-19(26)25(21(28)24-18)11-5-4-10-22-20(27)16-7-8-16/h6,9,12-13,16,23H,3-5,7-8,10-11H2,1-2H3,(H,22,27)(H,24,28)
InChIKeyRTHLMFBQWDEGPL-UHFFFAOYSA-N
XLogP2.46
TPSA95.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 52.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[6-(3-ethyl-4-methylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]butyl]cyclopropanecarboxamide?
The IUPAC name of N-[4-[6-(3-ethyl-4-methylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]butyl]cyclopropanecarboxamide (CID 11610693) is N-[4-[6-(3-ethyl-4-methylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]butyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[4-[6-(3-ethyl-4-methylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]butyl]cyclopropanecarboxamide?
The canonical SMILES for N-[4-[6-(3-ethyl-4-methylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]butyl]cyclopropanecarboxamide is CCc1cc(Nc2cc(=O)n(CCCCNC(=O)C3CC3)c(=O)[nH]2)ccc1C.
What is the InChIKey of N-[4-[6-(3-ethyl-4-methylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]butyl]cyclopropanecarboxamide?
The InChIKey is RTHLMFBQWDEGPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O3/c1-3-15-12-17(9-6-14(15)2)23-18-13-19(26)25(21(28)24-18)11-5-4-10-22-20(27)16-7-8-16/h6,9,12-13,16,23H,3-5,7-8,10-11H2,1-2H3,(H,22,27)(H,24,28).
What are the key properties of N-[4-[6-(3-ethyl-4-methylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]butyl]cyclopropanecarboxamide?
N-[4-[6-(3-ethyl-4-methylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]butyl]cyclopropanecarboxamide has a molecular weight of 384.48 g/mol, XLogP of 2.46, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[6-(3-ethyl-4-methylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]butyl]cyclopropanecarboxamide is sourced from PubChem (CID 11610693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).